2-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

C21H24N4O4 — CID 171385225

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESCOC1CCCN(c2nc(Cc3ccc4c(c3)OCO4)nc3c2CCNC3=O)C1
InChIInChI=1S/C21H24N4O4/c1-27-14-3-2-8-25(11-14)20-15-6-7-22-21(26)19(15)23-18(24-20)10-13-4-5-16-17(9-13)29-12-28-16/h4-5,9,14H,2-3,6-8,10-12H2,1H3,(H,22,26)
InChIKeyJQSLMLXCDKDCHW-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.70
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

2-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (PubChem CID 171385225) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
PubChem CID171385225
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESCOC1CCCN(c2nc(Cc3ccc4c(c3)OCO4)nc3c2CCNC3=O)C1
InChIInChI=1S/C21H24N4O4/c1-27-14-3-2-8-25(11-14)20-15-6-7-22-21(26)19(15)23-18(24-20)10-13-4-5-16-17(9-13)29-12-28-16/h4-5,9,14H,2-3,6-8,10-12H2,1H3,(H,22,26)
InChIKeyJQSLMLXCDKDCHW-UHFFFAOYSA-N
XLogP1.70
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171387875
2-(1,3-benzodioxol-5-ylmethyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171386161
2-(1,3-benzodioxol-5-ylmethyl)-4-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171388075
2-(1,3-benzodioxol-5-ylmethyl)-4-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171908258
2-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxypropylamino)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171387170
2-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(propyl)amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171385711
2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171389760
4-[3-(dimethylamino)azepan-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171389218
4-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171386862
4-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171387414
4-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171388176
2-(ethoxymethyl)-4-(3-methoxypiperidin-1-yl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 56891582

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (CID 171385225) is 2-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is COC1CCCN(c2nc(Cc3ccc4c(c3)OCO4)nc3c2CCNC3=O)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The InChIKey is JQSLMLXCDKDCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-27-14-3-2-8-25(11-14)20-15-6-7-22-21(26)19(15)23-18(24-20)10-13-4-5-16-17(9-13)29-12-28-16/h4-5,9,14H,2-3,6-8,10-12H2,1H3,(H,22,26).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
2-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 396.45 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 171385225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).